methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride

C23H27ClN4O5 — CID 156751070

IUPACmethyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2C[C@@H](C(=O)OC)CN2)cc1
InChIInChI=1S/C23H26N4O5.ClH/c1-31-22(29)18-11-19(25-13-18)21(28)26-12-15-7-9-17(10-8-15)20(24)27-23(30)32-14-16-5-3-2-4-6-16;/h2-10,18-19,25H,11-14H2,1H3,(H,26,28)(H2,24,27,30);1H/t18-,19+;/m1./s1
InChIKeyXTRVGRMCHRDJIK-VOMIJIAVSA-N
MW474.95 g/mol
LogP2.13
Rot. Bonds7

About methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride

methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 156751070) has the molecular formula C23H27ClN4O5 and a molecular weight of 474.95 g/mol. Its IUPAC name is methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
PubChem CID156751070
Molecular FormulaC23H27ClN4O5
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC Namemethyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2C[C@@H](C(=O)OC)CN2)cc1
InChIInChI=1S/C23H26N4O5.ClH/c1-31-22(29)18-11-19(25-13-18)21(28)26-12-15-7-9-17(10-8-15)20(24)27-23(30)32-14-16-5-3-2-4-6-16;/h2-10,18-19,25H,11-14H2,1H3,(H,26,28)(H2,24,27,30);1H/t18-,19+;/m1./s1
InChIKeyXTRVGRMCHRDJIK-VOMIJIAVSA-N
XLogP2.13
TPSA129.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140513391
benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173179844
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175306394

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride (CID 156751070) is methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride is Cl.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2C[C@@H](C(=O)OC)CN2)cc1.
What is the InChIKey of methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is XTRVGRMCHRDJIK-VOMIJIAVSA-N. The full InChI is InChI=1S/C23H26N4O5.ClH/c1-31-22(29)18-11-19(25-13-18)21(28)26-12-15-7-9-17(10-8-15)20(24)27-23(30)32-14-16-5-3-2-4-6-16;/h2-10,18-19,25H,11-14H2,1H3,(H,26,28)(H2,24,27,30);1H/t18-,19+;/m1./s1.
What are the key properties of methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride?
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 474.95 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 156751070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).